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Metal-Phosphorus Bonding in Complexes W@Au12PX3 (X = H, F, Cl, Br, I) - Relativistic DFT Investigations
Jia Li,Yi-Xiang Qiu,Shu-Guang Wang * #
School of Chemistry and Chemical Technology, Shanghai Jiao Tong University
*Correspondence author
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Funding: 国家自然科学基金,教育部博士点基金:20040248017(No.No.20573074,20040248017)
Opened online: 4 January 2009
Accepted by: none
Citation: Jia Li,Yi-Xiang Qiu,Shu-Guang Wang.Metal-Phosphorus Bonding in Complexes W@Au12PX3 (X = H, F, Cl, Br, I) - Relativistic DFT Investigations[OL]. [ 4 January 2009] http://en.paper.edu.cn/en_releasepaper/content/27242
 
 
Relativistic density functional theory (DFT) calculations of the geometries and Au–P bonding of W@Au12PX3 (X = H, F, Cl, Br, I) have been carried out. There are some regular changes in geometry and binding of these two kinds of complexes with the variation of the phosphanes PX3. The energy decomposition analysis confirms that the PX3 ligands are σ donors. The donor tendency (ΔEσ/ΔEπ) decreases for different X with increasing electro negativity.
Keywords:gold cluster WAu12;density functional theory;phosphanes;energy decomposition analysis
 
 
 

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